tert-butyl 6-bromo-4'-(dimethylamino)spiro[1,2-dihydroindene-3,3'-pyrrolidine]-1'-carboxylate

C19H27BrN2O2 — CID 154728130

IUPACtert-butyl 6-bromo-4'-(dimethylamino)spiro[1,2-dihydroindene-3,3'-pyrrolidine]-1'-carboxylate
SMILESCN(C)C1CN(C(=O)OC(C)(C)C)CC12CCc1cc(Br)ccc12
InChIInChI=1S/C19H27BrN2O2/c1-18(2,3)24-17(23)22-11-16(21(4)5)19(12-22)9-8-13-10-14(20)6-7-15(13)19/h6-7,10,16H,8-9,11-12H2,1-5H3
InChIKeyVDFVNODMFRFUKO-UHFFFAOYSA-N
MW395.34 g/mol
LogP3.81
Rot. Bonds1

About tert-butyl 6-bromo-4'-(dimethylamino)spiro[1,2-dihydroindene-3,3'-pyrrolidine]-1'-carboxylate

tert-butyl 6-bromo-4'-(dimethylamino)spiro[1,2-dihydroindene-3,3'-pyrrolidine]-1'-carboxylate (PubChem CID 154728130) has the molecular formula C19H27BrN2O2 and a molecular weight of 395.34 g/mol. Its IUPAC name is tert-butyl 6-bromo-4'-(dimethylamino)spiro[1,2-dihydroindene-3,3'-pyrrolidine]-1'-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-bromo-4'-(dimethylamino)spiro[1,2-dihydroindene-3,3'-pyrrolidine]-1'-carboxylate
PubChem CID154728130
Molecular FormulaC19H27BrN2O2
Molecular Weight395.34 g/mol
Exact Mass394.13
IUPAC Nametert-butyl 6-bromo-4'-(dimethylamino)spiro[1,2-dihydroindene-3,3'-pyrrolidine]-1'-carboxylate
SMILESCN(C)C1CN(C(=O)OC(C)(C)C)CC12CCc1cc(Br)ccc12
InChIInChI=1S/C19H27BrN2O2/c1-18(2,3)24-17(23)22-11-16(21(4)5)19(12-22)9-8-13-10-14(20)6-7-15(13)19/h6-7,10,16H,8-9,11-12H2,1-5H3
InChIKeyVDFVNODMFRFUKO-UHFFFAOYSA-N
XLogP3.81
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.34
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-(6-bromospiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-yl)carbamate
CID 122463460
tert-butyl 7-bromo-4,4-dimethyl-1,3-dihydroisoquinoline-2-carboxylate
CID 22626861
tert-butyl 7-bromo-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate
CID 53397001
tert-butyl 4-(4-bromo-2-methylphenyl)-4-hydroxypiperidine-1-carboxylate
CID 18379530
7-bromospiro[2,3-dihydro-1H-isoquinoline-4,1'-cyclopropane];tert-butyl 7-bromospiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-2-carboxylate
CID 163820084
tert-butyl 7-bromo-4,4-dimethyl-1,3-dihydroisoquinoline-2-carboxylate;2-O-tert-butyl 7-O-methyl 4,4-dimethyl-1,3-dihydroisoquinoline-2,7-dicarboxylate
CID 163980694
(1R)-5-bromo-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydroindene-1-carboxylic acid
CID 138109460
tert-butyl 5-bromospiro[indene-1,4'-piperidine]-1'-carboxylate
CID 10451390
tert-butyl 7-bromo-4-cyclopropyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 155895410
tert-butyl 6-bromo-3,4-dihydro-1H-cinnoline-2-carboxylate
CID 117275355
(1'S)-6-bromospiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-amine
CID 129284661
1-(6-bromospiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carbonyl)-3-methylpyrrolidine-3-carboxamide
CID 136539967

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-bromo-4'-(dimethylamino)spiro[1,2-dihydroindene-3,3'-pyrrolidine]-1'-carboxylate?
The IUPAC name of tert-butyl 6-bromo-4'-(dimethylamino)spiro[1,2-dihydroindene-3,3'-pyrrolidine]-1'-carboxylate (CID 154728130) is tert-butyl 6-bromo-4'-(dimethylamino)spiro[1,2-dihydroindene-3,3'-pyrrolidine]-1'-carboxylate.
What is the SMILES notation for tert-butyl 6-bromo-4'-(dimethylamino)spiro[1,2-dihydroindene-3,3'-pyrrolidine]-1'-carboxylate?
The canonical SMILES for tert-butyl 6-bromo-4'-(dimethylamino)spiro[1,2-dihydroindene-3,3'-pyrrolidine]-1'-carboxylate is CN(C)C1CN(C(=O)OC(C)(C)C)CC12CCc1cc(Br)ccc12.
What is the InChIKey of tert-butyl 6-bromo-4'-(dimethylamino)spiro[1,2-dihydroindene-3,3'-pyrrolidine]-1'-carboxylate?
The InChIKey is VDFVNODMFRFUKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27BrN2O2/c1-18(2,3)24-17(23)22-11-16(21(4)5)19(12-22)9-8-13-10-14(20)6-7-15(13)19/h6-7,10,16H,8-9,11-12H2,1-5H3.
What are the key properties of tert-butyl 6-bromo-4'-(dimethylamino)spiro[1,2-dihydroindene-3,3'-pyrrolidine]-1'-carboxylate?
tert-butyl 6-bromo-4'-(dimethylamino)spiro[1,2-dihydroindene-3,3'-pyrrolidine]-1'-carboxylate has a molecular weight of 395.34 g/mol, XLogP of 3.81, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-bromo-4'-(dimethylamino)spiro[1,2-dihydroindene-3,3'-pyrrolidine]-1'-carboxylate is sourced from PubChem (CID 154728130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).